GENERAL INFO

Title: TSbC6transoid
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67157
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C18H30ClAuO2P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1791.63435823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3940 9.3844 0.5288 9.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4012 0.9492 -154.0773 -8.6714 -6.7045 1.7909

JOB |

Energies

Energy Value Units
SCF Done: -1791.63435806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3919 9.3520 0.5251 9.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3714 0.7160 -154.0757 -8.6556 -6.7090 1.7748

JOB |

Energies

Energy Value Units
SCF Done: -1791.63435806 Eh
Zero-point correction 0.441637 Eh
Thermal correction to Energy 0.472492 Eh
Thermal correction to Enthalpy 0.473436 Eh
Thermal correction to Gibbs Free Energy 0.375929 Eh
Sum of electronic and zero-point Energies -1791.192721 Eh
Sum of electronic and thermal Energies -1791.161866 Eh
Sum of electronic and thermal Enthalpies -1791.160922 Eh
Sum of electronic and thermal Free Energies -1791.258429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3919 9.3520 0.5251 9.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3714 0.7160 -154.0757 -8.6556 -6.7090 1.7748

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